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Using MALDI-FTICR Mass Spectrometry to Enhance ZooMS Identifications of Pleistocene Bone Fragments Showing Variable Collagen Preservation. 利用MALDI-FTICR质谱法增强对具有可变胶原保存的更新世骨碎片的变焦鉴定。
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-03-08 DOI: 10.1002/rcm.10019
Pauline Raymond, Karen Ruebens, Fabrice Bray, Jean-Christophe Castel, Eugène Morin, Foni Le Brun-Ricalens, Jean-Guillaume Bordes, Christian Rolando, Jean-Jacques Hublin
{"title":"Using MALDI-FTICR Mass Spectrometry to Enhance ZooMS Identifications of Pleistocene Bone Fragments Showing Variable Collagen Preservation.","authors":"Pauline Raymond, Karen Ruebens, Fabrice Bray, Jean-Christophe Castel, Eugène Morin, Foni Le Brun-Ricalens, Jean-Guillaume Bordes, Christian Rolando, Jean-Jacques Hublin","doi":"10.1002/rcm.10019","DOIUrl":"https://doi.org/10.1002/rcm.10019","url":null,"abstract":"<p><strong>Rationale: </strong>Recent advances in high-throughput molecular analyses of collagen peptides, especially ZooMS (Zooarchaeology by Mass Spectrometry), have permitted breakthroughs in the analysis of archaeological material that is highly fragmented, a factor that hinders morphological identification. Despite these advances, the challenge of successfully analysing archaeological samples with poorer collagen preservation persists. This paper examines the potential of two mass analysers, TOF (Time of Flight) and FTICR (Fourier-transform ion cyclotron resonance), and addresses how they can be used to optimise the ZooMS workflow.</p><p><strong>Methods: </strong>Type 1 collagen (COL1) was extracted from 89 archaeological bones from the French Palaeolithic site of Le Piage (37-34 ka cal BP). Three ZooMS extraction protocols were applied, an acid-free buffer method (AmBic), offering rapid and less destructive analysis, and two methods of acid demineralisation (HCl and TFA) that provide higher peptide resolution. After analysing the specimens with MALDI-TOF and MALDI-FTICR, we used bottom-up and PRM (Parallel Reaction Monitoring) LC-MS/MS, and MALDI-CASI-FTICR (Continuous Accumulation of Selected Ions) to verify 26 ambiguous identifications.</p><p><strong>Results: </strong>Overall, 99% of the samples could be identified to at least family level, with the rate of identification and precision varying by method. Despite challenges in detecting specific biomarkers with MALDI-FTICR-especially peptide A (COL1ɑ2 978-990), which tends to be unstable and poorly ionised-the high resolution of this method allowed the successful identification of more degraded specimens, including burnt bones.</p><p><strong>Conclusions: </strong>Our work highlights the robustness of traditional MALDI-TOF ZooMS for retrieving collagen and for providing taxonomic identifications with low failure rates, features that are critical when processing large numbers of samples. MALDI-FTICR shows better potential when working with precious samples or degraded collagen. This study advances the analytical detection of peptides by optimising the ZooMS workflow and by tailoring it to specific archaeological contexts showing variation in degree of preservation.</p>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":" ","pages":"e10019"},"PeriodicalIF":1.8,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143584131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Adapting Automatic Water Samplers for the Isotopic Study of Rainfall at High Temporal Resolution 将自动水采样器用于高时间分辨率降雨同位素研究
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-03-07 DOI: 10.1002/rcm.10017
Cécile Carton, Florent Barbecot, Jean-François Hélie, Viorel Horoi, Jean Birks
{"title":"Adapting Automatic Water Samplers for the Isotopic Study of Rainfall at High Temporal Resolution","authors":"Cécile Carton,&nbsp;Florent Barbecot,&nbsp;Jean-François Hélie,&nbsp;Viorel Horoi,&nbsp;Jean Birks","doi":"10.1002/rcm.10017","DOIUrl":"https://doi.org/10.1002/rcm.10017","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Stable water isotopes in precipitation are powerful tracers of atmospheric processes. Automatic rain samplers are valuable for high temporal resolution isotopic studies but building them from scratch requires significant financial and material resources. A commercial water autosampler has been modified to prevent post-sampling evaporation and to allow for intra-event precipitation sampling.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>New sampling bottles were created by reducing the original volume and opening area. Evaporation tests were carried out on different volumes of water for 72 h under laboratory conditions. These were used to determine the minimum amount of rain to collect to minimize the impact of isotopic fractionation by evaporation. The impact of the autosampler's air moisture saturation was also tested. Samples were analyzed by dual-inlet isotope ratio mass spectrometry and cavity ring-down spectroscopy.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>For samples larger than 10 mL, evaporative heavy isotope enrichment due to Rayleigh distillation remains negligible compared with the overall analytical uncertainty. Intentional saturation of the autosampler's atmosphere significantly reduces post-sampling evaporation but leads to equilibration of the samples with the added water. We have investigated the maximum time that samples must be left for this fractionation to remain negligible. Under these conditions, this autosampler is suitable for intra-event rainfall sampling for isotopic analysis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>It is now possible to perform low-cost high-resolution precipitation sampling for isotopic analysis. The intentional air saturation of the sampler, which effectively prevents post-sampling evaporation, had never been proposed before. All instructions for modifying this sampler are now available in open access so the scientific community can easily repeat them.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 11","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.10017","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143565327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Combining Laser-Induced Edition to Collision-Induced Sequencing of Digital Oligomers in a Single Gas-Phase Experiment. 在单气相实验中结合激光诱导版与碰撞诱导的数字低聚物测序。
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-03-06 DOI: 10.1002/rcm.10016
Clothilde Comby-Zerbino, Jean-François Lutz, Luke MacAleese, Laurence Charles
{"title":"Combining Laser-Induced Edition to Collision-Induced Sequencing of Digital Oligomers in a Single Gas-Phase Experiment.","authors":"Clothilde Comby-Zerbino, Jean-François Lutz, Luke MacAleese, Laurence Charles","doi":"10.1002/rcm.10016","DOIUrl":"https://doi.org/10.1002/rcm.10016","url":null,"abstract":"<p><strong>Rationale: </strong>To increase the confidentiality level of molecular tags, binary information can be hidden in sequence-defined oligomers using isobaric monomers including a photo-sensitive one, which mass can be modified upon light irradiation. Reading such secured data requires light edition prior to MS/MS sequencing, which was investigated here in a single gas-phase workflow.</p><p><strong>Methods: </strong>Oligo (phosphodiester)s made of units with either light-sensitive ortho- or light-inert para-nitrobenzyl side-group were electrosprayed as deprotonated oligomers and sampled in an ion trap instrument equipped with various light sources. Nanosecond-pulsed laser (266 or 365 nm) and CW laser (375 nm) irradiations were compared for their efficiency to induce photo-cleavage of all o-nitrobenzyl moieties in laser-induced dissociation and to produce sufficient amounts of edited oligomers to achieve full coverage of their sequence in collision-induced dissociation.</p><p><strong>Results: </strong>While cleavage of photo-sensitive moieties was never fully achieved with the pulsed laser, photo-cleavage of all o-nitrobenzyl side-groups readily occurred with the CW laser, as monitored by successive losses of o-nitrobenzaldehyde from the irradiated chains. Time required for maximal production of edited oligomers increased with their number of reactive units but shorter irradiation steps were found sufficient to produce enough secondary precursors to achieve full sequence coverage in MS/MS.</p><p><strong>Conclusions: </strong>Laser-induced modification of light-sensitive units allowed monotonic sequences of two isobaric monomers to be turned into MS/MS readable sequences. This gas-phase experiment enables a much higher throughput compared with the 1-h irradiation requested for the oligomer edition when performed in solution.</p>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":" ","pages":"e10016"},"PeriodicalIF":1.8,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143565730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Determination of K Isotope Compositions in Sedimentary Rocks and Their Implications for Discriminating Sediment Origin 沉积岩中K同位素组成的测定及其对沉积物成因的判别意义
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-25 DOI: 10.1002/rcm.10015
Meng-Meng Cui, Frédéric Moynier, Ben-Xun Su, Yan Hu
{"title":"Determination of K Isotope Compositions in Sedimentary Rocks and Their Implications for Discriminating Sediment Origin","authors":"Meng-Meng Cui,&nbsp;Frédéric Moynier,&nbsp;Ben-Xun Su,&nbsp;Yan Hu","doi":"10.1002/rcm.10015","DOIUrl":"https://doi.org/10.1002/rcm.10015","url":null,"abstract":"<div>\u0000 \u0000 <p>The advent of a new generation of collision-cell multicollector inductively-coupled-plasma mass-spectrometers (CC–MC–ICP–MS), the Nu sapphire, has provided a new venue in achieving higher precision K isotopic compositions compared to the older generation of instruments. Here, we take advantage of this new technology to report the K isotopic compositions of eight sediment reference materials. The K isotopic compositions (reported as the δ<sup>41</sup>K representing the <sup>41</sup>K/<sup>39</sup>K ratios) for these sediment reference materials span a range of 0.2‰: −0.42 ± 0.04‰ (BCSS-1), −0.51 ± 0.07‰ (MESS-1), and −0.43 ± 0.01‰ (MESS-4) for three marine sediments, −0.35 ± 0.07‰ (NIST-SRM 1646a) for estuarine sediment, −0.40 ± 0.06‰ (NIST-SRM 2704) and −0.40 ± 0.05‰ (SWR-3) for two river sediments, −0.55 ± 0.04‰ (NIST-SRM 1d) for limestone, and −0.46 ± 0.00‰ (SBC-1) for marine shale. The high-precision K isotopic data presented herein provide a valuable reference for future quality control and interlaboratory comparisons. Data compilation reveals that biogenic sediments show extremely low K concentrations (K<sub>2</sub>O = 0.001–0.048 wt.%) and large K isotopic variations (δ<sup>41</sup>K = −1.88–0.94‰) with an average value of −0.001‰, whereas the abiogenic sediments are featured with light K isotopes (average δ<sup>41</sup>K value of −0.47‰) and high K concentrations (K<sub>2</sub>O = 0.52 ~ 4.29 wt.%). This finding suggests that the variation of K isotopes may serve as a useful tool for discriminating the various geneses of sediments.</p>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143489937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparison of Electron Ionization Fragmentation Pathways for Regioisomeric Ethoxy and Methoxymethyl Substituted Benzoate Esters 区域异构体乙氧基和甲氧基甲基取代苯甲酸酯电子电离断裂途径的比较
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-25 DOI: 10.1002/rcm.10013
C. Randall Clark, Younis Abiedalla
{"title":"Comparison of Electron Ionization Fragmentation Pathways for Regioisomeric Ethoxy and Methoxymethyl Substituted Benzoate Esters","authors":"C. Randall Clark,&nbsp;Younis Abiedalla","doi":"10.1002/rcm.10013","DOIUrl":"https://doi.org/10.1002/rcm.10013","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>This study compares the EI fragmentation mechanisms for the regioisomeric 2-, 3-, and 4-ethoxy and methoxymethyl substituted methyl benzoates. These compounds represent isomerism in disubstituted aromatic ring and position of oxygen in the ether substituent. These esters are required synthetic intermediates for the design and synthesis of phenethylamine analogs as potential new drug substances. Regioisomerism of substituents and heteroatoms position often plays a significant role in drug action, potency, and MS fragmentations.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The ethoxy substituted isomers were obtained from commercial source. The methoxymethyl substituted isomers were prepared from 2-, 3-, and 4-(chloromethyl)benzoyl chloride by methoxide displacement using Na/methanol. The D<sub>3</sub>-methyl esters were prepared by acid-catalyzed ester exchange using methanol-D<sub>4</sub> and ethyl esters as substrates. The compounds were evaluated using GC, stable isotope, EI, and MS/MS studies.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The major EI-MS fragments for methyl ethoxybenzoates are <i>m/z</i> 152, 149, and a base peak (3- and 4-substituted isomers) at <i>m/z</i> 121 from the loss of ethene, methoxy radical, and carbomethoxy radical, respectively. The <i>ortho</i> effect in methyl 2-ethoxybenzoate yields a base peak at <i>m/z</i> 120 and other unique cations at <i>m/z</i> 133, 147, and 165 due to the interaction of <i>ortho-</i> side chains. The major <i>ortho</i> effect in methyl 2-methoxymethylbenzoate arises from the ease of formation of the hydrogen rearrangement product yielding the <i>m/z</i> 133 base peak and inhibiting the formation of <i>m/z</i> 121 and 179 ions observed in 3- and 4-substituted isomers.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The methoxymethyl substituted isomers yield more fragments than the ethoxy isomers. Thus, the alkyl ether is a more active participant in the fragmentation processes than the aromatic/phenolic ether for the ethoxy series. The major <i>ortho</i> effect in this series favors the distonic molecular radical cation formation yielding the <i>m/z</i> 133 base peak for the 2-substituted isomer and inhibiting the formation of <i>m/z</i> 121 and 179 species.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143489936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Identification and Quantification of the Positional Isomers of Dimethylbipyridine by Ion Mobility Mass Spectrometry Analysis of Their Gas Phase Complexes 二甲基联吡啶位置异构体气相配合物离子迁移质谱分析鉴定与定量
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-25 DOI: 10.1002/rcm.10003
Xiaopeng Peng, Jianglong Du, Long Chen, Keqi Ye, Jiacheng Ye, Yinghua Yan, Chuan-Fan Ding
{"title":"The Identification and Quantification of the Positional Isomers of Dimethylbipyridine by Ion Mobility Mass Spectrometry Analysis of Their Gas Phase Complexes","authors":"Xiaopeng Peng,&nbsp;Jianglong Du,&nbsp;Long Chen,&nbsp;Keqi Ye,&nbsp;Jiacheng Ye,&nbsp;Yinghua Yan,&nbsp;Chuan-Fan Ding","doi":"10.1002/rcm.10003","DOIUrl":"https://doi.org/10.1002/rcm.10003","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Dimethylbipyridine (DMDP) serves as a versatile industrial intermediate, with methyl substitutions at distinct positions tailored for varied applications, including the synthesis of DNA reagents and proton receptors. However, the pronounced structural and chemical similarities among its isomers underscore the critical need for an effective method to achieve their quantification and precise identification.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>This study developed a straightforward, swift, and effective approach for the identification and quantification of two dimethylbipyridine positional isomers, namely, 6,6′-dimethyl-2,2′-bipyridine and 4,4′-dimethyl-2,2′-bipyridine based on the analysis of ion mobility spectrometry (IMS) of their cyclodextrin complex ion in gas phase. Moreover, their spatial conformations and cross sections were simulated by theoretical calculations.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The complex associated with γ-CD exhibited superior separation, achieving an Rp-p of 0.823. And the theoretical computational simulation results are in good alignment with the experimental results, with a computed error value of less than 12.02%. Additionally, the relative quantification of the two DMDP isomers in a mixed solution was examined, yielding very well linear correlation coefficients (<i>R</i><sup>2</sup> &gt; 0.99).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study presents a highly promising method for the identification and quantification of two positional isomers of dimethylbipyridine (DMDP). Compared to conventional analytical methods such as HPLC, this approach offers advantages of simplicity, speed, and the elimination of chemical derivatization. It provides a novel perspective for the identification of DMDP isomers in chemical research and industrial applications.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143489754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon and Nitrogen Isotopic Composition of Duplicate Diet of the Japanese 日本重复饲料的碳、氮同位素组成
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-19 DOI: 10.1002/rcm.10014
Jun Yoshinaga
{"title":"Carbon and Nitrogen Isotopic Composition of Duplicate Diet of the Japanese","authors":"Jun Yoshinaga","doi":"10.1002/rcm.10014","DOIUrl":"https://doi.org/10.1002/rcm.10014","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Carbon and nitrogen stable isotope ratios (δ<sup>13</sup>C and δ<sup>15</sup>N) of whole diet have rarely been measured to date though the isotope ratios in human sample have been extensively used for diet and nutritional researches. In order to fully validate the isotope dietary analysis, isotopic information of whole diet is required.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>δ<sup>13</sup>C and δ<sup>15</sup>N of 150 duplicate diet samples collected in Japan during 2016–2017 were measured. Sixty-five males and 85 females (mean age: 45 years) donated duplicate diet sample of which δ<sup>13</sup>C and δ<sup>15</sup>N were measured by element analyzer-isotope ratio mass spectrometry.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Mean δ<sup>13</sup>C and δ<sup>15</sup>N of the 150 duplicate diets were −24.3 (1.1) ‰ and 3.58 (0.93) ‰, respectively, with no gender- and age-dependent variation. δ<sup>15</sup>N of diet containing seafood (median: 3.60‰, <i>n</i> = 111) was significantly more elevated than that not containing seafood (3.01‰, <i>n</i> = 39). δ<sup>15</sup>N of Japanese diet is decreasing from 1990s to the present, which is consistent with the national statistics showing decreasing trend of seafood consumption of the Japanese. Contradictory to these observation, dietary δ<sup>15</sup>N was not elevated in diet samples from the elderlies though the diet of elderlies contained seafood more frequently than those of younger study participants.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>There were some uncertainties as to whether seafood is a major determinant of dietary δ<sup>15</sup>N of the Japanese. To further characterize dietary components that determine δ values, isotope ratio analysis of diet of known quantitative dietary components is warranted.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Combination of Metabolite Analysis and Network Pharmacology to Explore the Potential Anticough Mechanism of Protopine—A Marker in Zhi-Ke-Bao Tablets 代谢物分析与网络药理学相结合探讨止咳宝片中丙托碱- a标记物的潜在抗咳机制
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-18 DOI: 10.1002/rcm.10012
Qi-Feng Zou, De-Jian Chen, Cheng-Jun Liu, Zi-Hao Chen, Xia Yang, Rong-Huang Xu, Zhen-Hui Zhou, Jian-Xin Chen, Wei Shi, Feng-Xiang Zhang
{"title":"Combination of Metabolite Analysis and Network Pharmacology to Explore the Potential Anticough Mechanism of Protopine—A Marker in Zhi-Ke-Bao Tablets","authors":"Qi-Feng Zou,&nbsp;De-Jian Chen,&nbsp;Cheng-Jun Liu,&nbsp;Zi-Hao Chen,&nbsp;Xia Yang,&nbsp;Rong-Huang Xu,&nbsp;Zhen-Hui Zhou,&nbsp;Jian-Xin Chen,&nbsp;Wei Shi,&nbsp;Feng-Xiang Zhang","doi":"10.1002/rcm.10012","DOIUrl":"https://doi.org/10.1002/rcm.10012","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Protopine, an active alkaloid in <i>Papaver somniferum</i> L., was abundant in a well-known anticough traditional Chinese medicine preparation—Zhi-Ke-Bao tablets. Till now, the metabolism feature and anticough mechanism of protopine have not been fully elucidated, restricting its further development.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The metabolites of protopine in rats were profiled by using ultra-high performance liquid chromatography coupled with time-of-flight mass spectrometry, and its anticough targets and mechanism were predicted by network pharmacology.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>In rats, a total of 19 metabolites were identified following ingestion of protopine (21 mg/kg/day, i.g.), including 4 in plasma, 6 in urine, 5 in feces, 10 in liver, 2 in spleen, 4 in lung, 3 in kidney, 3 in heart, and 3 in brain. The main metabolic features were ring-opening, methylation, demethylation, glucuronidation, sulfation, and hydroxylation. Among them, methylation, sulfation, and hydroxylation of protopine in vivo were revealed for the first time. The network pharmacology results show that protopine and its metabolites regulate physiological activities by acting on STAT3, SRC, CASP3, MTOR, MMP9, ESR1, and other targets, involving PI3K-Akt signaling pathway, FoxO signaling pathway, and TNF signaling pathway, etc.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The metabolic features of protopine and its potential mechanisms for anticough effects were outlined, providing data for further anticough pharmacological validation of protopine.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pioneering Mass Spectrometry: A Tribute to My Mentor Jean-François Muller and His Enduring Legacy. 质谱技术的先驱:向我的导师让-弗朗索瓦·穆勒和他不朽的遗产致敬。
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-18 DOI: 10.1002/rcm.10008
Gilles Frache
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引用次数: 0
Fast Pyrolysis of Cigarette and Cigar Leaves: Differential Analysis of Their Heavy Products by Ultrahigh-Resolution Mass Spectrometry 卷烟和雪茄叶片快速热解:用超高分辨率质谱分析其重质产物的差异
IF 1.8 3区 化学
Rapid Communications in Mass Spectrometry Pub Date : 2025-02-18 DOI: 10.1002/rcm.10011
Zihan Zhu, Cunyong Zhang, Yaqi Shi, Peng Zou, Naihong Ding, Kun Zong, Liangyuan Jia, Dongfeng Guo
{"title":"Fast Pyrolysis of Cigarette and Cigar Leaves: Differential Analysis of Their Heavy Products by Ultrahigh-Resolution Mass Spectrometry","authors":"Zihan Zhu,&nbsp;Cunyong Zhang,&nbsp;Yaqi Shi,&nbsp;Peng Zou,&nbsp;Naihong Ding,&nbsp;Kun Zong,&nbsp;Liangyuan Jia,&nbsp;Dongfeng Guo","doi":"10.1002/rcm.10011","DOIUrl":"https://doi.org/10.1002/rcm.10011","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The cigars have characteristic flavors in smoke when compared with cigarettes, and cigars from various origins also have a difference in taste. However, little information can be found about the difference in chemical components of smokes between cigar and cigarette as well as between cigars, so it is interesting to compare their pyrolysis product distribution.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The cigarette and cigar leaves were pyrolyzed in a microfluidized-bed reactor, and the pyrolysis vapors were condensed and collected using cold traps. Mass spectrometric analysis of condensed liquids was performed utilizing electrospray ionization-orbitrap mass spectrometry in both positive and negative ion modes.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The mass spectra of condensable pyrolysis products of three tobacco leaves were obtained by Orbitrap-MS in both positive and negative ESI modes. The DBE values (to carbon atom number) and the relative distribution (to nitrogen or oxygen atom number) of different products were carefully compared and discussed.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>The main difference in pyrolysis products between cigarette and cigar leaves relates to N<sub>1</sub>–N<sub>2</sub> class compounds in high-mass range as well as highly unsaturated nitrogenated compounds, while the one between two cigar leaves is associated with C<sub>x</sub>H<sub>y</sub>O<sub>z</sub>N<sub>5–9</sub> and C<sub>30-50</sub>H<sub>y</sub>O<sub>z</sub>N<sub>w</sub> compounds. Besides, the oxygenated products that fall into the H/C &gt; 2 and O/C &lt; 1 ranges are also characteristic for Dominican cigar.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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